2-{[1-(1-methyl-1H-pyrazol-5-yl)propyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid

• ChemBase编号: 604456
• 分子式: C15H20N4O4S2
• 平均质量: 384.4737
• 单一同位素质量: 384.09259714
• SMILES: c1(S(=O)(=O)NC(c2n(ncc2)C)CC)c(c2c(s1)CNCC2)C(=O)O
• Canonical SMILES: CCC(c1ccnn1C)NS(=O)(=O)c1sc2c(c1C(=O)O)CCNC2
• InChI: InChI=1S/C15H20N4O4S2/c1-3-10(11-5-7-17-19(11)2)18-25(22,23)15-13(14(20)21)9-4-6-16-8-12(9)24-15/h5,7,10,16,18H,3-4,6,8H2,1-2H3,(H,20,21)
• InChIKey: ULTJRSHBRMXNMH-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-{[1-(1-methyl-1H-pyrazol-5-yl)propyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• IUPAC传统名: 2-{[1-(2-methylpyrazol-3-yl)propyl]sulfamoyl}-4H,5H,6H,7H-thieno[2,3-c]pyridine-3-carboxylic acid
• 别名: 2-({[1-(1-methyl-1H-pyrazol-5-yl)propyl]amino}sulfonyl)-4,5,6,7-tetrahydrothieno[2,3-c]pyridine-3-carboxylic acid

理论计算性质

JChem

• Acid pKa: 2.8836205
• 质子受体: 6
• 质子供体: 3
• LogD (pH = 5.5): -1.3219595
• LogD (pH = 7.4): -1.4233639
• Log P: -1.3228719
• 摩尔折射率: 105.3125 cm^3
• 极化性: 36.705654 Å^3
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 5
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 6
• 质子供体: 3
• Log P: -0.03
• LOG S: -1.98
• 极化表面积: 113.32 Å^2
• 可自由旋转的化学键: 5